Try beta.chemspider
2-Methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
O=C/1N4/C=C(\S\C4=N\C=C\1C(=O)Nc2nc3c(cccc3s2)C)C
InChI=1S/C16H12N4O2S2/c1-8-4-3-5-11-12(8)18-15(24-11)19-13(21)10-6-17-16-20(14(10)22)7-9(2)23-16/h3-7H,1-2H3,(H,18,19,21)
PXUFJOUXVKOVOU-UHFFFAOYSA-N
CSID:5599942, http://www.chemspider.com/Chemical-Structure.5599942.html (accessed 20:27, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.23 (Adapted Stein & Brown method) Melting Pt (deg C): 262.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.77E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.789 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -16.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0528 Biowin2 (Non-Linear Model) : 0.9803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2283 (months ) Biowin4 (Primary Survey Model) : 3.6758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0160 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1843 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.36E-009 Pa (4.77E-011 mm Hg) Log Koa (Koawin est ): 20.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 472 Octanol/air (Koa) model: 8.81E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.4692 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.907 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.596E+004 Log Koc: 4.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.071 (BCF = 117.7) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.079E+015 hours (1.699E+014 days) Half-Life from Model Lake : 4.45E+016 hours (1.854E+015 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.38e-008 1.67 1000 Water 9.03 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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